# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1538509'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H52 Cd3 N8 O13'
_chemical_formula_weight         1646.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5620(9)
_cell_length_b                   32.1384(18)
_cell_length_c                   14.8953(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.9120(10)
_cell_angle_gamma                90
_cell_volume                     7445.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.3085
_cell_measurement_theta_max      27.3733

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.916
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41131
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.507
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             13038
_reflns_number_gt                11251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+8.9486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13038
_refine_ls_number_parameters     975
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.73988(2) 0.72180(2) 0.83835(2) 0.02684(7) Uani 1 1 d . . . . .
Cd2 Cd 1.24332(2) 0.66017(2) -0.00970(2) 0.03437(8) Uani 1 1 d . . . . .
Cd3 Cd 0.74185(2) 0.71123(2) 0.12218(2) 0.03203(7) Uani 1 1 d . . . . .
N1 N 0.59527(16) 0.72364(9) 0.8278(2) 0.0392(7) Uani 1 1 d . . . . .
N2 N 0.46342(16) 0.70165(9) 0.8415(2) 0.0365(7) Uani 1 1 d . . . . .
H2 H 0.4207 0.6848 0.8442 0.044 Uiso 1 1 calc R U . . .
N3 N 0.0120(2) 0.72026(16) 0.8869(3) 0.0833(15) Uani 1 1 d . . . . .
H3A H -0.0431 0.7192 0.8807 0.100 Uiso 1 1 calc R U . . .
N4 N 0.14389(17) 0.70113(10) 0.9164(2) 0.0403(7) Uani 1 1 d . . . . .
N5 N 0.88293(17) 0.71107(9) 0.1217(2) 0.0423(7) Uani 1 1 d . . . . .
N6 N 1.01680(17) 0.69068(9) 0.1245(2) 0.0388(7) Uani 1 1 d . . . . .
H6A H 1.0605 0.6743 0.1245 0.047 Uiso 1 1 calc R U . . .
N7 N 1.34038(17) 0.70079(10) 0.06418(19) 0.0394(7) Uani 1 1 d . . . . .
N8 N 1.4711(2) 0.72264(15) 0.0936(3) 0.0763(13) Uani 1 1 d . . . . .
H8 H 1.5264 0.7233 0.0973 0.092 Uiso 1 1 calc R U . . .
O1 O 0.84802(14) 0.67643(7) 0.82916(18) 0.0418(6) Uani 1 1 d . . . . .
O2 O 0.8050(3) 0.62152(10) 0.9061(3) 0.1124(17) Uani 1 1 d . . . . .
O3 O 1.27560(16) 0.60425(9) 0.10024(18) 0.0529(7) Uani 1 1 d . . . . .
O4 O 1.15310(14) 0.63756(7) 0.09897(16) 0.0387(6) Uani 1 1 d . . . . .
O5 O 1.1753(2) 0.26968(9) 0.5766(2) 0.0773(10) Uani 1 1 d . . . . .
O6 O 1.2353(2) 0.28958(8) 0.7009(2) 0.0631(8) Uani 1 1 d . . . . .
O7 O 0.72028(16) 0.63032(9) 0.13926(19) 0.0525(7) Uani 1 1 d . . . . .
O8 O 0.62358(15) 0.67893(8) 0.15888(19) 0.0485(7) Uani 1 1 d . . . . .
O9 O 0.33691(15) 0.64359(7) 0.87665(16) 0.0415(6) Uani 1 1 d . . . . .
O10 O 0.22083(17) 0.60546(9) 0.88417(18) 0.0537(7) Uani 1 1 d . . . . .
O11 O 0.26197(16) 0.28086(7) 0.32221(16) 0.0384(6) Uani 1 1 d . . . . .
O12 O 0.3431(2) 0.26593(8) 0.4406(2) 0.0627(8) Uani 1 1 d . . . . .
O13 O 0.71559(17) 0.68151(8) 0.97110(16) 0.0456(6) Uani 1 1 d . . . . .
H13A H 0.7507 0.6567 0.9675 0.055 Uiso 1 1 calc R U . . .
H13B H 0.6561 0.6725 0.9676 0.055 Uiso 1 1 calc R U . . .
C1 C 0.8500(3) 0.63826(12) 0.8474(3) 0.0495(10) Uani 1 1 d . . . . .
C2 C 0.9058(2) 0.61109(11) 0.7918(2) 0.0380(8) Uani 1 1 d . . . . .
C3 C 0.8960(3) 0.56797(13) 0.7907(3) 0.0594(12) Uani 1 1 d . . . . .
H3 H 0.8556 0.5555 0.8266 0.071 Uiso 1 1 calc R U . . .
C4 C 0.9460(3) 0.54378(12) 0.7365(3) 0.0542(11) Uani 1 1 d . . . . .
H4 H 0.9387 0.5151 0.7364 0.065 Uiso 1 1 calc R U . . .
C5 C 1.0077(2) 0.56159(10) 0.6814(2) 0.0305(7) Uani 1 1 d . . . . .
C6 C 1.0133(3) 0.60354(12) 0.6845(3) 0.0621(13) Uani 1 1 d . . . . .
H6 H 1.0537 0.6167 0.6498 0.075 Uiso 1 1 calc R U . . .
C7 C 0.9614(3) 0.62764(11) 0.7371(3) 0.0608(13) Uani 1 1 d . . . . .
H7 H 0.9658 0.6565 0.7338 0.073 Uiso 1 1 calc DR U . . .
C8 C 1.05576(18) 0.53671(9) 0.6156(2) 0.0266(7) Uani 1 1 d . . . . .
C9 C 1.08045(19) 0.55487(9) 0.5356(2) 0.0301(7) Uani 1 1 d . . . . .
H9 H 1.0691 0.5830 0.5262 0.036 Uiso 1 1 calc R U . . .
C10 C 1.12123(18) 0.53267(9) 0.4696(2) 0.0267(7) Uani 1 1 d . . . . .
C11 C 1.13894(18) 0.49037(9) 0.4854(2) 0.0263(7) Uani 1 1 d . . . . .
H11 H 1.1665 0.4749 0.4421 0.032 Uiso 1 1 calc R U . . .
C12 C 1.11569(17) 0.47130(9) 0.5651(2) 0.0238(6) Uani 1 1 d . . . . .
C13 C 1.07463(18) 0.49476(9) 0.6294(2) 0.0268(7) Uani 1 1 d . . . . .
H13 H 1.0594 0.4822 0.6829 0.032 Uiso 1 1 calc R U . . .
C14 C 1.14313(19) 0.55261(9) 0.3832(2) 0.0281(7) Uani 1 1 d . . . . .
C15 C 1.2139(2) 0.54010(10) 0.3358(2) 0.0338(7) Uani 1 1 d . . . . .
H15 H 1.2487 0.5187 0.3585 0.041 Uiso 1 1 calc R U . . .
C16 C 1.2336(2) 0.55874(11) 0.2560(2) 0.0359(8) Uani 1 1 d . . . . .
H16 H 1.2819 0.5501 0.2260 0.043 Uiso 1 1 calc R U . . .
C17 C 1.18249(19) 0.59033(10) 0.2194(2) 0.0306(7) Uani 1 1 d . . . . .
C18 C 1.1108(2) 0.60247(11) 0.2664(2) 0.0400(9) Uani 1 1 d . . . . .
H18 H 1.0752 0.6233 0.2431 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0917(2) 0.58413(10) 0.3469(2) 0.0369(8) Uani 1 1 d . . . . .
H19 H 1.0438 0.5930 0.3774 0.044 Uiso 1 1 calc R U . . .
C20 C 1.2056(2) 0.61141(10) 0.1351(2) 0.0343(8) Uani 1 1 d . . . . .
C21 C 1.13461(18) 0.42638(9) 0.5808(2) 0.0259(7) Uani 1 1 d . . . . .
C22 C 1.1521(2) 0.41178(11) 0.6664(2) 0.0416(9) Uani 1 1 d . . . . .
H22 H 1.1522 0.4302 0.7146 0.050 Uiso 1 1 calc R U . . .
C23 C 1.1695(3) 0.37010(11) 0.6815(3) 0.0470(9) Uani 1 1 d . . . . .
H23 H 1.1823 0.3611 0.7398 0.056 Uiso 1 1 calc R U . . .
C24 C 1.1682(2) 0.34192(10) 0.6127(2) 0.0320(7) Uani 1 1 d . . . . .
C25 C 1.1486(2) 0.35593(11) 0.5265(2) 0.0419(9) Uani 1 1 d . . . . .
H25 H 1.1459 0.3372 0.4790 0.050 Uiso 1 1 calc R U . . .
C26 C 1.1332(2) 0.39775(10) 0.5107(2) 0.0383(8) Uani 1 1 d . . . . .
H26 H 1.1217 0.4069 0.4523 0.046 Uiso 1 1 calc R U . . .
C27 C 1.1933(2) 0.29775(10) 0.6305(2) 0.0343(8) Uani 1 1 d . . . . .
C28 C 0.6486(2) 0.64143(12) 0.1645(2) 0.0417(9) Uani 1 1 d . . . . .
C29 C 0.5898(2) 0.61066(11) 0.2071(2) 0.0374(8) Uani 1 1 d . . . . .
C30 C 0.6137(2) 0.56962(11) 0.2216(3) 0.0421(9) Uani 1 1 d . . . . .
H30 H 0.6646 0.5598 0.1984 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5630(2) 0.54314(11) 0.2700(2) 0.0368(8) Uani 1 1 d . . . . .
H31 H 0.5795 0.5156 0.2781 0.044 Uiso 1 1 calc R U . . .
C32 C 0.48747(19) 0.55730(10) 0.3067(2) 0.0289(7) Uani 1 1 d . . . . .
C33 C 0.4616(2) 0.59767(10) 0.2874(2) 0.0365(8) Uani 1 1 d . . . . .
H33 H 0.4092 0.6071 0.3077 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5121(2) 0.62412(11) 0.2385(3) 0.0401(8) Uani 1 1 d . . . . .
H34 H 0.4936 0.6511 0.2266 0.048 Uiso 1 1 calc R U . . .
C35 C 0.44065(18) 0.53213(9) 0.3729(2) 0.0263(7) Uani 1 1 d . . . . .
C36 C 0.42433(18) 0.48983(9) 0.3628(2) 0.0270(7) Uani 1 1 d . . . . .
H36 H 0.4401 0.4763 0.3106 0.032 Uiso 1 1 calc R U . . .
C37 C 0.38468(17) 0.46734(9) 0.4299(2) 0.0240(6) Uani 1 1 d . . . . .
C38 C 0.36122(18) 0.48792(9) 0.5079(2) 0.0251(6) Uani 1 1 d . . . . .
H38 H 0.3349 0.4730 0.5529 0.030 Uiso 1 1 calc R U . . .
C39 C 0.37653(18) 0.53025(9) 0.5196(2) 0.0256(6) Uani 1 1 d . . . . .
C40 C 0.41537(18) 0.55169(9) 0.4512(2) 0.0282(7) Uani 1 1 d . . . . .
H40 H 0.4249 0.5801 0.4577 0.034 Uiso 1 1 calc R U . . .
C41 C 0.35418(18) 0.55192(9) 0.6032(2) 0.0269(7) Uani 1 1 d . . . . .
C42 C 0.2828(2) 0.53994(10) 0.6514(2) 0.0341(8) Uani 1 1 d . . . . .
H42 H 0.2488 0.5179 0.6306 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2618(2) 0.56018(11) 0.7292(2) 0.0358(8) Uani 1 1 d . . . . .
H43 H 0.2134 0.5520 0.7596 0.043 Uiso 1 1 calc R U . . .
C44 C 0.3120(2) 0.59266(10) 0.7628(2) 0.0317(7) Uani 1 1 d . . . . .
C45 C 0.3835(2) 0.60444(10) 0.7156(2) 0.0381(8) Uani 1 1 d . . . . .
H45 H 0.4181 0.6261 0.7373 0.046 Uiso 1 1 calc R U . . .
C46 C 0.4040(2) 0.58457(10) 0.6370(2) 0.0361(8) Uani 1 1 d . . . . .
H46 H 0.4519 0.5932 0.6062 0.043 Uiso 1 1 calc R U . . .
C47 C 0.2885(2) 0.61503(10) 0.8461(2) 0.0345(8) Uani 1 1 d . . . . .
C48 C 0.36718(18) 0.42221(9) 0.4186(2) 0.0259(7) Uani 1 1 d . . . . .
C49 C 0.3354(2) 0.40685(10) 0.3368(2) 0.0354(8) Uani 1 1 d . . . . .
H49 H 0.3259 0.4248 0.2885 0.043 Uiso 1 1 calc R U . . .
C50 C 0.3178(2) 0.36478(10) 0.3270(2) 0.0389(8) Uani 1 1 d . . . . .
H50 H 0.2943 0.3550 0.2728 0.047 Uiso 1 1 calc R U . . .
C51 C 0.3345(2) 0.33700(9) 0.3963(2) 0.0312(7) Uani 1 1 d . . . . .
C52 C 0.3674(2) 0.35215(10) 0.4774(2) 0.0376(8) Uani 1 1 d . . . . .
H52 H 0.3797 0.3339 0.5245 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3820(2) 0.39430(10) 0.4888(2) 0.0334(7) Uani 1 1 d . . . . .
H53 H 0.4022 0.4041 0.5443 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3126(2) 0.29199(10) 0.3858(2) 0.0333(8) Uani 1 1 d . . . . .
C55 C 0.5448(2) 0.69102(11) 0.8303(3) 0.0420(9) Uani 1 1 d . . . . .
H55 H 0.5637 0.6637 0.8248 0.050 Uiso 1 1 calc R U . . .
C56 C 0.5426(2) 0.75726(11) 0.8388(3) 0.0399(8) Uani 1 1 d . . . . .
H56 H 0.5605 0.7849 0.8400 0.048 Uiso 1 1 calc R U . . .
C57 C 0.4594(2) 0.74423(11) 0.8479(2) 0.0367(8) Uani 1 1 d . . . . .
C58 C 0.3792(2) 0.76660(12) 0.8631(3) 0.0436(9) Uani 1 1 d . . . . .
C59 C 0.3013(2) 0.74578(12) 0.8631(2) 0.0388(8) Uani 1 1 d . . . . .
H59 H 0.3000 0.7175 0.8501 0.047 Uiso 1 1 calc R U . . .
C60 C 0.2248(2) 0.76601(13) 0.8820(3) 0.0528(11) Uani 1 1 d . . . . .
C64 C 0.1449(2) 0.74197(14) 0.8890(3) 0.0478(10) Uani 1 1 d . . . . .
C65 C 0.0625(3) 0.68973(17) 0.9141(3) 0.0626(13) Uani 1 1 d . . . . .
H65 H 0.0433 0.6634 0.9299 0.075 Uiso 1 1 calc R U . . .
C66 C 0.0619(3) 0.75351(19) 0.8705(4) 0.0787(17) Uani 1 1 d . . . . .
H66 H 0.0432 0.7795 0.8503 0.094 Uiso 1 1 calc R U . . .
C67 C 0.9342(2) 0.67894(11) 0.1192(3) 0.0427(9) Uani 1 1 d . . . . .
H67 H 0.9157 0.6515 0.1144 0.051 Uiso 1 1 calc R U . . .
C68 C 0.9356(2) 0.74545(11) 0.1290(3) 0.0495(10) Uani 1 1 d . . . . .
H68 H 0.9166 0.7728 0.1326 0.059 Uiso 1 1 calc R U . . .
C69 C 1.0199(2) 0.73338(11) 0.1302(3) 0.0410(9) Uani 1 1 d . . . . .
C70 C 1.1004(2) 0.75718(12) 0.1299(3) 0.0540(11) Uani 1 1 d . . . . .
C71 C 1.1792(2) 0.73826(12) 0.1253(2) 0.0384(8) Uani 1 1 d . . . . .
H71 H 1.1821 0.7094 0.1281 0.046 Uiso 1 1 calc R U . . .
C72 C 1.2546(2) 0.76079(13) 0.1168(3) 0.0513(10) Uani 1 1 d . . . . .
C76 C 1.3365(2) 0.73958(13) 0.1027(2) 0.0423(9) Uani 1 1 d . . . . .
C77 C 1.4178(3) 0.75283(19) 0.1201(3) 0.0740(16) Uani 1 1 d . . . . .
H77 H 1.4339 0.7782 0.1458 0.089 Uiso 1 1 calc R U . . .
C78 C 1.4241(2) 0.69202(16) 0.0612(3) 0.0583(12) Uani 1 1 d . . . . .
H78 H 1.4462 0.6673 0.0389 0.070 Uiso 1 1 calc R U . . .
C73 C 1.2523(6) 0.8020(3) 0.1375(11) 0.070(3) Uani 0.68(2) 1 d . . P A 1
H73B H 1.3042 0.8180 0.1449 0.084 Uiso 0.68(2) 1 d R U P A 1
C74 C 1.1766(7) 0.8206(3) 0.1525(16) 0.107(6) Uani 0.68(2) 1 d . . P A 1
H74B H 1.1750 0.8496 0.1671 0.129 Uiso 0.68(2) 1 d R U P A 1
C75 C 1.1030(5) 0.7977(3) 0.1472(10) 0.071(3) Uani 0.68(2) 1 d . U P A 1
H75B H 1.0504 0.8091 0.1682 0.086 Uiso 0.68(2) 1 d R U P A 1
C73' C 1.2473(12) 0.8056(7) 0.0863(16) 0.050(5) Uani 0.32(2) 1 d . . P A 2
H73A H 1.2996 0.8211 0.0817 0.060 Uiso 0.32(2) 1 d R U P A 2
C75' C 1.0914(8) 0.8031(4) 0.0945(14) 0.039(4) Uani 0.32(2) 1 d . U P A 2
H75A H 1.0367 0.8168 0.0883 0.047 Uiso 0.32(2) 1 d R U P A 2
C74' C 1.1666(12) 0.8256(5) 0.085(2) 0.063(7) Uani 0.32(2) 1 d . . P A 2
H74A H 1.1641 0.8551 0.0751 0.075 Uiso 0.32(2) 1 d R U P A 2
C61 C 0.2306(9) 0.8090(5) 0.9108(13) 0.059(3) Uani 0.62(4) 1 d . U P B 1
H61B H 0.1785 0.8234 0.9243 0.071 Uiso 0.62(4) 1 d R U P B 1
C62 C 0.3076(11) 0.8300(6) 0.9108(17) 0.080(5) Uani 0.62(4) 1 d . . P B 1
H62B H 0.3083 0.8595 0.9207 0.095 Uiso 0.62(4) 1 d R U P B 1
C63 C 0.3844(11) 0.8101(5) 0.8949(13) 0.056(3) Uani 0.62(4) 1 d . U P B 1
H63B H 0.4384 0.8245 0.9005 0.067 Uiso 0.62(4) 1 d R U P B 1
C63' C 0.3720(12) 0.8064(7) 0.855(3) 0.052(6) Uani 0.38(4) 1 d . . P B 2
H63A H 0.4214 0.8199 0.8317 0.063 Uiso 0.38(4) 1 d R U P B 2
C62' C 0.293(2) 0.8285(9) 0.860(3) 0.085(10) Uani 0.38(4) 1 d . . P B 2
H62A H 0.2924 0.8584 0.8604 0.102 Uiso 0.38(4) 1 d R U P B 2
C61' C 0.2198(13) 0.8059(7) 0.868(3) 0.056(7) Uani 0.38(4) 1 d . . P B 2
H61A H 0.1648 0.8165 0.8474 0.068 Uiso 0.38(4) 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.234(2) . ?
Cd1 N1 2.252(3) . ?
Cd1 O6 2.292(3) 2_756 ?
Cd1 O5 2.368(3) 2_756 ?
Cd1 O11 2.392(2) 3_666 ?
Cd1 O13 2.404(2) . ?
Cd1 C27 2.688(3) 2_756 ?
Cd2 N7 2.255(3) . ?
Cd2 N4 2.286(3) 1_654 ?
Cd2 O4 2.296(2) . ?
Cd2 O9 2.332(2) 1_654 ?
Cd2 O10 2.383(2) 1_654 ?
Cd2 O3 2.472(3) . ?
Cd2 C47 2.705(3) 1_654 ?
Cd2 C20 2.745(3) . ?
Cd3 N5 2.196(3) . ?
Cd3 O8 2.198(2) . ?
Cd3 O12 2.373(3) 2_655 ?
Cd3 O11 2.388(2) 2_655 ?
Cd3 O13 2.466(3) 1_554 ?
Cd3 O7 2.635(3) . ?
Cd3 O6 2.647(3) 3_766 ?
Cd3 C54 2.732(3) 2_655 ?
Cd3 C28 2.756(4) . ?
N1 C55 1.311(4) . ?
N1 C56 1.370(4) . ?
N2 C55 1.327(4) . ?
N2 C57 1.373(4) . ?
N2 H2 0.8600 . ?
N3 C65 1.313(6) . ?
N3 C66 1.348(6) . ?
N3 H3A 0.8600 . ?
N4 C65 1.318(5) . ?
N4 C64 1.374(5) . ?
N4 Cd2 2.286(3) 1_456 ?
N5 C67 1.306(4) . ?
N5 C68 1.377(4) . ?
N6 C67 1.340(4) . ?
N6 C69 1.376(4) . ?
N6 H6A 0.8600 . ?
N7 C78 1.336(4) . ?
N7 C76 1.374(5) . ?
N8 C78 1.308(6) . ?
N8 C77 1.345(6) . ?
N8 H8 0.8600 . ?
O1 C1 1.256(4) . ?
O2 C1 1.259(5) . ?
O3 C20 1.243(4) . ?
O4 C20 1.279(4) . ?
O5 C27 1.234(5) . ?
O5 Cd1 2.368(3) 2_746 ?
O6 C27 1.246(4) . ?
O6 Cd1 2.292(3) 2_746 ?
O6 Cd3 2.647(3) 3_766 ?
O7 C28 1.241(4) . ?
O8 C28 1.269(4) . ?
O9 C47 1.263(4) . ?
O9 Cd2 2.331(2) 1_456 ?
O10 C47 1.251(4) . ?
O10 Cd2 2.383(2) 1_456 ?
O11 C54 1.264(4) . ?
O11 Cd3 2.388(2) 2_645 ?
O11 Cd1 2.392(2) 3_666 ?
O12 C54 1.251(4) . ?
O12 Cd3 2.373(3) 2_645 ?
O13 Cd3 2.466(3) 1_556 ?
O13 H13A 0.9700 . ?
O13 H13B 0.9700 . ?
C1 C2 1.500(5) . ?
C2 C7 1.320(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(5) . ?
C5 C8 1.487(4) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.391(4) . ?
C8 C13 1.394(4) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.405(4) . ?
C10 C14 1.488(4) . ?
C11 C12 1.395(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(4) . ?
C12 C21 1.490(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(4) . ?
C14 C19 1.389(4) . ?
C15 C16 1.375(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(4) . ?
C17 C20 1.483(5) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C22 1.377(5) . ?
C21 C26 1.391(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(5) . ?
C24 C27 1.494(4) . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 Cd1 2.688(3) 2_746 ?
C28 C29 1.503(4) . ?
C29 C34 1.380(5) . ?
C29 C30 1.385(5) . ?
C30 C31 1.380(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(4) . ?
C32 C35 1.485(4) . ?
C33 C34 1.382(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.390(4) . ?
C35 C40 1.393(4) . ?
C36 C37 1.393(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.396(4) . ?
C37 C48 1.484(4) . ?
C38 C39 1.391(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(4) . ?
C39 C41 1.478(4) . ?
C40 H40 0.9300 . ?
C41 C46 1.389(4) . ?
C41 C42 1.398(4) . ?
C42 C43 1.378(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(4) . ?
C44 C47 1.490(5) . ?
C45 C46 1.381(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 Cd2 2.705(3) 1_456 ?
C48 C49 1.391(4) . ?
C48 C53 1.391(5) . ?
C49 C50 1.386(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.383(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.384(5) . ?
C51 C54 1.493(4) . ?
C52 C53 1.383(4) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 Cd3 2.732(3) 2_645 ?
C55 H55 0.9300 . ?
C56 C57 1.372(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.464(5) . ?
C58 C63' 1.29(2) . ?
C58 C59 1.385(5) . ?
C58 C63 1.477(16) . ?
C59 C60 1.393(5) . ?
C59 H59 0.9300 . ?
C60 C61' 1.30(2) . ?
C60 C61 1.449(16) . ?
C60 C64 1.472(5) . ?
C64 C66 1.363(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.369(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.467(5) . ?
C70 C75 1.327(8) . ?
C70 C71 1.373(5) . ?
C70 C75' 1.571(15) . ?
C71 C72 1.389(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.360(12) . ?
C72 C76 1.466(5) . ?
C72 C73' 1.51(2) . ?
C76 C77 1.352(5) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C73 C74 1.346(14) . ?
C73 H73B 0.9600 . ?
C74 C75 1.361(12) . ?
C74 H74B 0.9600 . ?
C75 H75B 0.9599 . ?
C73' C74' 1.41(3) . ?
C73' H73A 0.9599 . ?
C75' C74' 1.39(2) . ?
C75' H75A 0.9601 . ?
C74' H74A 0.9602 . ?
C61 C62 1.38(2) . ?
C61 H61B 0.9601 . ?
C62 C63 1.38(2) . ?
C62 H62B 0.9597 . ?
C63 H63B 0.9600 . ?
C63' C62' 1.42(4) . ?
C63' H63A 0.9600 . ?
C62' C61' 1.36(4) . ?
C62' H62A 0.9598 . ?
C61' H61A 0.9601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N1 139.99(10) . . ?
O1 Cd1 O6 118.10(11) . 2_756 ?
N1 Cd1 O6 97.69(11) . 2_756 ?
O1 Cd1 O5 92.82(11) . 2_756 ?
N1 Cd1 O5 123.96(12) . 2_756 ?
O6 Cd1 O5 54.77(11) 2_756 2_756 ?
O1 Cd1 O11 84.23(9) . 3_666 ?
N1 Cd1 O11 87.28(10) . 3_666 ?
O6 Cd1 O11 77.01(9) 2_756 3_666 ?
O5 Cd1 O11 123.11(10) 2_756 3_666 ?
O1 Cd1 O13 80.69(9) . . ?
N1 Cd1 O13 83.52(10) . . ?
O6 Cd1 O13 138.99(9) 2_756 . ?
O5 Cd1 O13 90.58(10) 2_756 . ?
O11 Cd1 O13 143.70(8) 3_666 . ?
O1 Cd1 C27 108.38(9) . 2_756 ?
N1 Cd1 C27 111.62(10) . 2_756 ?
O6 Cd1 C27 27.54(10) 2_756 2_756 ?
O5 Cd1 C27 27.32(10) 2_756 2_756 ?
O11 Cd1 C27 101.35(9) 3_666 2_756 ?
O13 Cd1 C27 114.70(10) . 2_756 ?
N7 Cd2 N4 109.48(11) . 1_654 ?
N7 Cd2 O4 104.75(10) . . ?
N4 Cd2 O4 95.85(9) 1_654 . ?
N7 Cd2 O9 93.56(9) . 1_654 ?
N4 Cd2 O9 102.18(10) 1_654 1_654 ?
O4 Cd2 O9 148.33(9) . 1_654 ?
N7 Cd2 O10 146.32(9) . 1_654 ?
N4 Cd2 O10 91.32(11) 1_654 1_654 ?
O4 Cd2 O10 98.88(9) . 1_654 ?
O9 Cd2 O10 55.32(8) 1_654 1_654 ?
N7 Cd2 O3 88.83(11) . . ?
N4 Cd2 O3 149.00(9) 1_654 . ?
O4 Cd2 O3 54.43(8) . . ?
O9 Cd2 O3 101.35(9) 1_654 . ?
O10 Cd2 O3 85.70(11) 1_654 . ?
N7 Cd2 C47 120.70(10) . 1_654 ?
N4 Cd2 C47 96.64(11) 1_654 1_654 ?
O4 Cd2 C47 124.85(9) . 1_654 ?
O9 Cd2 C47 27.81(9) 1_654 1_654 ?
O10 Cd2 C47 27.54(9) 1_654 1_654 ?
O3 Cd2 C47 94.80(10) . 1_654 ?
N7 Cd2 C20 95.99(11) . . ?
N4 Cd2 C20 123.25(10) 1_654 . ?
O4 Cd2 C20 27.59(9) . . ?
O9 Cd2 C20 126.51(9) 1_654 . ?
O10 Cd2 C20 93.98(10) 1_654 . ?
O3 Cd2 C20 26.92(8) . . ?
C47 Cd2 C20 112.69(10) 1_654 . ?
N5 Cd3 O8 147.72(10) . . ?
N5 Cd3 O12 122.99(11) . 2_655 ?
O8 Cd3 O12 89.29(10) . 2_655 ?
N5 Cd3 O11 92.28(10) . 2_655 ?
O8 Cd3 O11 109.00(9) . 2_655 ?
O12 Cd3 O11 54.71(9) 2_655 2_655 ?
N5 Cd3 O13 97.53(11) . 1_554 ?
O8 Cd3 O13 85.95(10) . 1_554 ?
O12 Cd3 O13 81.63(9) 2_655 1_554 ?
O11 Cd3 O13 132.40(8) 2_655 1_554 ?
N5 Cd3 O7 97.39(9) . . ?
O8 Cd3 O7 53.10(9) . . ?
O12 Cd3 O7 134.27(9) 2_655 . ?
O11 Cd3 O7 152.45(8) 2_655 . ?
O13 Cd3 O7 71.83(9) 1_554 . ?
N5 Cd3 O6 84.40(12) . 3_766 ?
O8 Cd3 O6 80.42(11) . 3_766 ?
O12 Cd3 O6 117.00(10) 2_655 3_766 ?
O11 Cd3 O6 70.61(8) 2_655 3_766 ?
O13 Cd3 O6 156.50(8) 1_554 3_766 ?
O7 Cd3 O6 84.69(9) . 3_766 ?
N5 Cd3 C54 108.12(10) . 2_655 ?
O8 Cd3 C54 101.43(10) . 2_655 ?
O12 Cd3 C54 27.23(10) 2_655 2_655 ?
O11 Cd3 C54 27.55(9) 2_655 2_655 ?
O13 Cd3 C54 106.65(10) 1_554 2_655 ?
O7 Cd3 C54 154.33(9) . 2_655 ?
O6 Cd3 C54 94.82(9) 3_766 2_655 ?
N5 Cd3 C28 122.21(11) . . ?
O8 Cd3 C28 26.77(10) . . ?
O12 Cd3 C28 113.73(11) 2_655 . ?
O11 Cd3 C28 131.63(10) 2_655 . ?
O13 Cd3 C28 79.67(10) 1_554 . ?
O7 Cd3 C28 26.50(9) . . ?
O6 Cd3 C28 79.56(10) 3_766 . ?
C54 Cd3 C28 128.19(10) 2_655 . ?
C55 N1 C56 105.4(3) . . ?
C55 N1 Cd1 125.2(2) . . ?
C56 N1 Cd1 127.8(2) . . ?
C55 N2 C57 108.1(3) . . ?
C55 N2 H2 125.9 . . ?
C57 N2 H2 125.9 . . ?
C65 N3 C66 107.8(3) . . ?
C65 N3 H3A 126.1 . . ?
C66 N3 H3A 126.1 . . ?
C65 N4 C64 106.1(3) . . ?
C65 N4 Cd2 119.1(3) . 1_456 ?
C64 N4 Cd2 132.7(2) . 1_456 ?
C67 N5 C68 105.9(3) . . ?
C67 N5 Cd3 127.8(2) . . ?
C68 N5 Cd3 126.1(2) . . ?
C67 N6 C69 108.4(3) . . ?
C67 N6 H6A 125.8 . . ?
C69 N6 H6A 125.8 . . ?
C78 N7 C76 105.2(3) . . ?
C78 N7 Cd2 120.0(3) . . ?
C76 N7 Cd2 133.7(2) . . ?
C78 N8 C77 108.0(3) . . ?
C78 N8 H8 126.0 . . ?
C77 N8 H8 126.0 . . ?
C1 O1 Cd1 129.6(2) . . ?
C20 O3 Cd2 88.9(2) . . ?
C20 O4 Cd2 96.15(19) . . ?
C27 O5 Cd1 90.9(2) . 2_746 ?
C27 O6 Cd1 94.2(2) . 2_746 ?
C27 O6 Cd3 152.8(3) . 3_766 ?
Cd1 O6 Cd3 103.10(10) 2_746 3_766 ?
C28 O7 Cd3 82.2(2) . . ?
C28 O8 Cd3 102.0(2) . . ?
C47 O9 Cd2 92.76(19) . 1_456 ?
C47 O10 Cd2 90.7(2) . 1_456 ?
C54 O11 Cd3 91.6(2) . 2_645 ?
C54 O11 Cd1 138.2(2) . 3_666 ?
Cd3 O11 Cd1 108.28(8) 2_645 3_666 ?
C54 O12 Cd3 92.6(2) . 2_645 ?
Cd1 O13 Cd3 121.06(10) . 1_556 ?
Cd1 O13 H13A 107.1 . . ?
Cd3 O13 H13A 107.1 1_556 . ?
Cd1 O13 H13B 107.1 . . ?
Cd3 O13 H13B 107.1 1_556 . ?
H13A O13 H13B 106.8 . . ?
O1 C1 O2 123.9(3) . . ?
O1 C1 C2 117.3(3) . . ?
O2 C1 C2 118.7(3) . . ?
C7 C2 C3 117.8(3) . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C1 121.4(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 115.5(3) . . ?
C6 C5 C8 121.7(3) . . ?
C4 C5 C8 122.3(3) . . ?
C5 C6 C7 122.7(3) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C2 C7 C6 122.1(3) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C13 118.0(3) . . ?
C9 C8 C5 119.9(3) . . ?
C13 C8 C5 122.0(3) . . ?
C10 C9 C8 122.5(3) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 118.1(3) . . ?
C9 C10 C14 121.1(3) . . ?
C11 C10 C14 120.8(3) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 C21 120.7(3) . . ?
C11 C12 C21 120.2(3) . . ?
C12 C13 C8 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C15 C14 C19 118.1(3) . . ?
C15 C14 C10 121.6(3) . . ?
C19 C14 C10 120.3(3) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C20 120.9(3) . . ?
C18 C17 C20 121.3(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
O3 C20 O4 120.2(3) . . ?
O3 C20 C17 120.7(3) . . ?
O4 C20 C17 119.1(3) . . ?
O3 C20 Cd2 64.20(18) . . ?
O4 C20 Cd2 56.26(16) . . ?
C17 C20 Cd2 172.3(2) . . ?
C22 C21 C26 117.8(3) . . ?
C22 C21 C12 120.5(3) . . ?
C26 C21 C12 121.7(3) . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 C27 120.0(3) . . ?
C25 C24 C27 121.4(3) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
O5 C27 O6 119.7(3) . . ?
O5 C27 C24 121.8(3) . . ?
O6 C27 C24 118.5(3) . . ?
O5 C27 Cd1 61.74(19) . 2_746 ?
O6 C27 Cd1 58.25(18) . 2_746 ?
C24 C27 Cd1 172.4(2) . 2_746 ?
O7 C28 O8 122.1(3) . . ?
O7 C28 C29 120.3(3) . . ?
O8 C28 C29 117.6(3) . . ?
O7 C28 Cd3 71.3(2) . . ?
O8 C28 Cd3 51.28(16) . . ?
C29 C28 Cd3 164.8(3) . . ?
C34 C29 C30 118.6(3) . . ?
C34 C29 C28 119.3(3) . . ?
C30 C29 C28 121.9(3) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 117.9(3) . . ?
C33 C32 C35 120.2(3) . . ?
C31 C32 C35 121.5(3) . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C29 C34 C33 120.4(3) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 C32 123.6(3) . . ?
C40 C35 C32 117.9(3) . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 119.0(3) . . ?
C36 C37 C48 120.6(3) . . ?
C38 C37 C48 120.3(3) . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 118.1(3) . . ?
C40 C39 C41 120.4(3) . . ?
C38 C39 C41 121.5(3) . . ?
C39 C40 C35 122.2(3) . . ?
C39 C40 H40 118.9 . . ?
C35 C40 H40 118.9 . . ?
C46 C41 C42 117.7(3) . . ?
C46 C41 C39 121.1(3) . . ?
C42 C41 C39 121.1(3) . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 118.3(3) . . ?
C43 C44 C47 120.8(3) . . ?
C45 C44 C47 120.9(3) . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 121.0(3) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
O10 C47 O9 121.1(3) . . ?
O10 C47 C44 119.6(3) . . ?
O9 C47 C44 119.4(3) . . ?
O10 C47 Cd2 61.75(17) . 1_456 ?
O9 C47 Cd2 59.43(16) . 1_456 ?
C44 C47 Cd2 176.2(2) . 1_456 ?
C49 C48 C53 118.4(3) . . ?
C49 C48 C37 120.3(3) . . ?
C53 C48 C37 121.3(3) . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 121.4(3) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C52 118.6(3) . . ?
C50 C51 C54 120.7(3) . . ?
C52 C51 C54 120.6(3) . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C48 121.1(3) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
O12 C54 O11 120.8(3) . . ?
O12 C54 C51 120.0(3) . . ?
O11 C54 C51 119.1(3) . . ?
O12 C54 Cd3 60.19(17) . 2_645 ?
O11 C54 Cd3 60.88(16) . 2_645 ?
C51 C54 Cd3 173.9(2) . 2_645 ?
N1 C55 N2 111.9(3) . . ?
N1 C55 H55 124.0 . . ?
N2 C55 H55 124.0 . . ?
N1 C56 C57 110.0(3) . . ?
N1 C56 H56 125.0 . . ?
C57 C56 H56 125.0 . . ?
C56 C57 N2 104.6(3) . . ?
C56 C57 C58 132.6(3) . . ?
N2 C57 C58 122.8(3) . . ?
C63' C58 C59 114.0(9) . . ?
C63' C58 C57 123.0(9) . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 C63 119.7(7) . . ?
C57 C58 C63 118.4(7) . . ?
C58 C59 C60 121.9(4) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C61' C60 C59 118.3(10) . . ?
C59 C60 C61 117.4(6) . . ?
C61' C60 C64 118.8(9) . . ?
C59 C60 C64 120.0(4) . . ?
C61 C60 C64 121.6(6) . . ?
C66 C64 N4 107.5(4) . . ?
C66 C64 C60 129.8(4) . . ?
N4 C64 C60 122.7(3) . . ?
N3 C65 N4 111.4(4) . . ?
N3 C65 H65 124.3 . . ?
N4 C65 H65 124.3 . . ?
N3 C66 C64 107.2(4) . . ?
N3 C66 H66 126.4 . . ?
C64 C66 H66 126.4 . . ?
N5 C67 N6 111.2(3) . . ?
N5 C67 H67 124.4 . . ?
N6 C67 H67 124.4 . . ?
C69 C68 N5 110.0(3) . . ?
C69 C68 H68 125.0 . . ?
N5 C68 H68 125.0 . . ?
C68 C69 N6 104.5(3) . . ?
C68 C69 C70 132.1(3) . . ?
N6 C69 C70 123.3(3) . . ?
C75 C70 C71 114.9(5) . . ?
C75 C70 C69 122.1(4) . . ?
C71 C70 C69 122.2(3) . . ?
C71 C70 C75' 118.0(6) . . ?
C69 C70 C75' 115.1(6) . . ?
C70 C71 C72 122.2(4) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C73 C72 C71 117.2(5) . . ?
C73 C72 C76 121.0(5) . . ?
C71 C72 C76 120.8(4) . . ?
C71 C72 C73' 117.9(8) . . ?
C76 C72 C73' 117.2(7) . . ?
C77 C76 N7 108.2(4) . . ?
C77 C76 C72 129.6(4) . . ?
N7 C76 C72 122.2(3) . . ?
N8 C77 C76 107.4(4) . . ?
N8 C77 H77 126.3 . . ?
C76 C77 H77 126.3 . . ?
N8 C78 N7 111.2(4) . . ?
N8 C78 H78 124.4 . . ?
N7 C78 H78 124.4 . . ?
C74 C73 C72 120.0(8) . . ?
C74 C73 H73B 118.7 . . ?
C72 C73 H73B 121.2 . . ?
C73 C74 C75 119.3(9) . . ?
C73 C74 H74B 120.0 . . ?
C75 C74 H74B 120.7 . . ?
C70 C75 C74 124.2(7) . . ?
C70 C75 H75B 114.7 . . ?
C74 C75 H75B 120.0 . . ?
C74' C73' C72 119.8(14) . . ?
C74' C73' H73A 121.2 . . ?
C72 C73' H73A 117.4 . . ?
C74' C75' C70 117.3(11) . . ?
C74' C75' H75A 119.9 . . ?
C70 C75' H75A 122.1 . . ?
C75' C74' C73' 120.9(15) . . ?
C75' C74' H74A 120.1 . . ?
C73' C74' H74A 119.0 . . ?
C62 C61 C60 120.9(12) . . ?
C62 C61 H61B 120.4 . . ?
C60 C61 H61B 118.4 . . ?
C61 C62 C63 122.1(16) . . ?
C61 C62 H62B 119.4 . . ?
C63 C62 H62B 118.6 . . ?
C62 C63 C58 117.0(13) . . ?
C62 C63 H63B 121.3 . . ?
C58 C63 H63B 121.6 . . ?
C58 C63' C62' 124.4(19) . . ?
C58 C63' H63A 114.6 . . ?
C62' C63' H63A 119.6 . . ?
C61' C62' C63' 118(2) . . ?
C61' C62' H62A 121.3 . . ?
C63' C62' H62A 121.0 . . ?
C60 C61' C62' 119.5(19) . . ?
C60 C61' H61A 116.7 . . ?
C62' C61' H61A 121.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -29.7(7) . . . . ?
Cd1 O1 C1 C2 146.7(3) . . . . ?
O1 C1 C2 C7 11.4(6) . . . . ?
O2 C1 C2 C7 -172.0(5) . . . . ?
O1 C1 C2 C3 -163.4(4) . . . . ?
O2 C1 C2 C3 13.2(7) . . . . ?
C7 C2 C3 C4 2.7(7) . . . . ?
C1 C2 C3 C4 177.6(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C3 C4 C5 C8 -173.5(4) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C8 C5 C6 C7 171.7(4) . . . . ?
C3 C2 C7 C6 -4.6(7) . . . . ?
C1 C2 C7 C6 -179.5(5) . . . . ?
C5 C6 C7 C2 3.8(8) . . . . ?
C6 C5 C8 C9 -24.6(5) . . . . ?
C4 C5 C8 C9 147.4(4) . . . . ?
C6 C5 C8 C13 157.8(4) . . . . ?
C4 C5 C8 C13 -30.1(5) . . . . ?
C13 C8 C9 C10 1.2(5) . . . . ?
C5 C8 C9 C10 -176.4(3) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C8 C9 C10 C14 177.2(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C14 C10 C11 C12 -177.7(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C10 C11 C12 C21 179.8(3) . . . . ?
C11 C12 C13 C8 0.5(4) . . . . ?
C21 C12 C13 C8 -179.4(3) . . . . ?
C9 C8 C13 C12 -1.0(4) . . . . ?
C5 C8 C13 C12 176.6(3) . . . . ?
C9 C10 C14 C15 149.7(3) . . . . ?
C11 C10 C14 C15 -32.4(5) . . . . ?
C9 C10 C14 C19 -31.3(5) . . . . ?
C11 C10 C14 C19 146.6(3) . . . . ?
C19 C14 C15 C16 1.0(5) . . . . ?
C10 C14 C15 C16 -180.0(3) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C15 C16 C17 C20 177.8(3) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C20 C17 C18 C19 -177.0(3) . . . . ?
C17 C18 C19 C14 -0.6(6) . . . . ?
C15 C14 C19 C18 -0.2(5) . . . . ?
C10 C14 C19 C18 -179.3(3) . . . . ?
Cd2 O3 C20 O4 5.8(3) . . . . ?
Cd2 O3 C20 C17 -173.3(3) . . . . ?
Cd2 O4 C20 O3 -6.3(4) . . . . ?
Cd2 O4 C20 C17 172.8(3) . . . . ?
C16 C17 C20 O3 -7.4(5) . . . . ?
C18 C17 C20 O3 170.2(4) . . . . ?
C16 C17 C20 O4 173.5(3) . . . . ?
C18 C17 C20 O4 -8.9(5) . . . . ?
C13 C12 C21 C22 -31.7(4) . . . . ?
C11 C12 C21 C22 148.4(3) . . . . ?
C13 C12 C21 C26 146.6(3) . . . . ?
C11 C12 C21 C26 -33.3(4) . . . . ?
C26 C21 C22 C23 1.4(5) . . . . ?
C12 C21 C22 C23 179.8(3) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C22 C23 C24 C27 175.7(3) . . . . ?
C23 C24 C25 C26 1.7(5) . . . . ?
C27 C24 C25 C26 -174.1(3) . . . . ?
C24 C25 C26 C21 -1.7(6) . . . . ?
C22 C21 C26 C25 0.2(5) . . . . ?
C12 C21 C26 C25 -178.2(3) . . . . ?
Cd1 O5 C27 O6 -6.0(4) 2_746 . . . ?
Cd1 O5 C27 C24 172.3(3) 2_746 . . . ?
Cd1 O6 C27 O5 6.2(4) 2_746 . . . ?
Cd3 O6 C27 O5 -123.7(5) 3_766 . . . ?
Cd1 O6 C27 C24 -172.1(2) 2_746 . . . ?
Cd3 O6 C27 C24 58.0(7) 3_766 . . . ?
Cd3 O6 C27 Cd1 -129.9(6) 3_766 . . 2_746 ?
C23 C24 C27 O5 163.6(4) . . . . ?
C25 C24 C27 O5 -20.6(5) . . . . ?
C23 C24 C27 O6 -18.1(5) . . . . ?
C25 C24 C27 O6 157.6(3) . . . . ?
Cd3 O7 C28 O8 7.9(4) . . . . ?
Cd3 O7 C28 C29 -169.2(3) . . . . ?
Cd3 O8 C28 O7 -9.6(4) . . . . ?
Cd3 O8 C28 C29 167.6(3) . . . . ?
O7 C28 C29 C34 177.0(4) . . . . ?
O8 C28 C29 C34 -0.2(5) . . . . ?
Cd3 C28 C29 C34 39.5(11) . . . . ?
O7 C28 C29 C30 1.5(6) . . . . ?
O8 C28 C29 C30 -175.7(4) . . . . ?
Cd3 C28 C29 C30 -136.0(8) . . . . ?
C34 C29 C30 C31 -3.0(6) . . . . ?
C28 C29 C30 C31 172.5(4) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C30 C31 C32 C33 4.9(5) . . . . ?
C30 C31 C32 C35 -168.3(3) . . . . ?
C31 C32 C33 C34 -4.5(5) . . . . ?
C35 C32 C33 C34 168.7(3) . . . . ?
C30 C29 C34 C33 3.3(6) . . . . ?
C28 C29 C34 C33 -172.3(3) . . . . ?
C32 C33 C34 C29 0.4(6) . . . . ?
C33 C32 C35 C36 141.6(3) . . . . ?
C31 C32 C35 C36 -45.4(5) . . . . ?
C33 C32 C35 C40 -41.5(4) . . . . ?
C31 C32 C35 C40 131.5(3) . . . . ?
C40 C35 C36 C37 -0.8(4) . . . . ?
C32 C35 C36 C37 176.0(3) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C35 C36 C37 C48 179.8(3) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C48 C37 C38 C39 -179.6(3) . . . . ?
C37 C38 C39 C40 0.4(4) . . . . ?
C37 C38 C39 C41 -178.1(3) . . . . ?
C38 C39 C40 C35 -1.2(5) . . . . ?
C41 C39 C40 C35 177.3(3) . . . . ?
C36 C35 C40 C39 1.5(5) . . . . ?
C32 C35 C40 C39 -175.6(3) . . . . ?
C40 C39 C41 C46 -32.5(5) . . . . ?
C38 C39 C41 C46 146.0(3) . . . . ?
C40 C39 C41 C42 148.2(3) . . . . ?
C38 C39 C41 C42 -33.2(5) . . . . ?
C46 C41 C42 C43 0.9(5) . . . . ?
C39 C41 C42 C43 -179.9(3) . . . . ?
C41 C42 C43 C44 -1.2(5) . . . . ?
C42 C43 C44 C45 0.6(5) . . . . ?
C42 C43 C44 C47 178.9(3) . . . . ?
C43 C44 C45 C46 0.3(5) . . . . ?
C47 C44 C45 C46 -178.0(3) . . . . ?
C44 C45 C46 C41 -0.6(6) . . . . ?
C42 C41 C46 C45 0.0(5) . . . . ?
C39 C41 C46 C45 -179.3(3) . . . . ?
Cd2 O10 C47 O9 3.6(4) 1_456 . . . ?
Cd2 O10 C47 C44 -175.9(3) 1_456 . . . ?
Cd2 O9 C47 O10 -3.7(4) 1_456 . . . ?
Cd2 O9 C47 C44 175.8(3) 1_456 . . . ?
C43 C44 C47 O10 -2.7(5) . . . . ?
C45 C44 C47 O10 175.6(3) . . . . ?
C43 C44 C47 O9 177.8(3) . . . . ?
C45 C44 C47 O9 -3.9(5) . . . . ?
C36 C37 C48 C49 -42.4(4) . . . . ?
C38 C37 C48 C49 137.3(3) . . . . ?
C36 C37 C48 C53 137.5(3) . . . . ?
C38 C37 C48 C53 -42.8(4) . . . . ?
C53 C48 C49 C50 1.2(5) . . . . ?
C37 C48 C49 C50 -178.9(3) . . . . ?
C48 C49 C50 C51 -2.6(5) . . . . ?
C49 C50 C51 C52 1.6(5) . . . . ?
C49 C50 C51 C54 178.1(3) . . . . ?
C50 C51 C52 C53 0.9(5) . . . . ?
C54 C51 C52 C53 -175.6(3) . . . . ?
C51 C52 C53 C48 -2.4(5) . . . . ?
C49 C48 C53 C52 1.3(5) . . . . ?
C37 C48 C53 C52 -178.6(3) . . . . ?
Cd3 O12 C54 O11 -5.7(3) 2_645 . . . ?
Cd3 O12 C54 C51 173.0(3) 2_645 . . . ?
Cd3 O11 C54 O12 5.6(3) 2_645 . . . ?
Cd1 O11 C54 O12 -114.5(4) 3_666 . . . ?
Cd3 O11 C54 C51 -173.0(3) 2_645 . . . ?
Cd1 O11 C54 C51 66.9(4) 3_666 . . . ?
Cd1 O11 C54 Cd3 -120.1(3) 3_666 . . 2_645 ?
C50 C51 C54 O12 165.5(3) . . . . ?
C52 C51 C54 O12 -18.1(5) . . . . ?
C50 C51 C54 O11 -15.8(5) . . . . ?
C52 C51 C54 O11 160.6(3) . . . . ?
C56 N1 C55 N2 0.4(4) . . . . ?
Cd1 N1 C55 N2 166.9(2) . . . . ?
C57 N2 C55 N1 -0.7(4) . . . . ?
C55 N1 C56 C57 0.0(4) . . . . ?
Cd1 N1 C56 C57 -166.0(2) . . . . ?
N1 C56 C57 N2 -0.3(4) . . . . ?
N1 C56 C57 C58 178.4(4) . . . . ?
C55 N2 C57 C56 0.6(4) . . . . ?
C55 N2 C57 C58 -178.3(3) . . . . ?
C56 C57 C58 C63' 13(2) . . . . ?
N2 C57 C58 C63' -169(2) . . . . ?
C56 C57 C58 C59 175.1(4) . . . . ?
N2 C57 C58 C59 -6.3(6) . . . . ?
C56 C57 C58 C63 -16.0(10) . . . . ?
N2 C57 C58 C63 162.5(9) . . . . ?
C63' C58 C59 C60 -19.5(19) . . . . ?
C57 C58 C59 C60 176.6(4) . . . . ?
C63 C58 C59 C60 7.9(10) . . . . ?
C58 C59 C60 C61' 25(2) . . . . ?
C58 C59 C60 C61 -6.2(10) . . . . ?
C58 C59 C60 C64 -174.6(4) . . . . ?
C65 N4 C64 C66 -0.4(5) . . . . ?
Cd2 N4 C64 C66 -163.6(3) 1_456 . . . ?
C65 N4 C64 C60 -179.6(4) . . . . ?
Cd2 N4 C64 C60 17.2(6) 1_456 . . . ?
C61' C60 C64 C66 10(2) . . . . ?
C59 C60 C64 C66 -150.0(5) . . . . ?
C61 C60 C64 C66 42.0(12) . . . . ?
C61' C60 C64 N4 -171(2) . . . . ?
C59 C60 C64 N4 29.0(6) . . . . ?
C61 C60 C64 N4 -139.0(10) . . . . ?
C66 N3 C65 N4 -0.2(6) . . . . ?
C64 N4 C65 N3 0.4(5) . . . . ?
Cd2 N4 C65 N3 166.3(3) 1_456 . . . ?
C65 N3 C66 C64 -0.1(6) . . . . ?
N4 C64 C66 N3 0.3(6) . . . . ?
C60 C64 C66 N3 179.5(5) . . . . ?
C68 N5 C67 N6 0.0(5) . . . . ?
Cd3 N5 C67 N6 -176.7(2) . . . . ?
C69 N6 C67 N5 -0.5(5) . . . . ?
C67 N5 C68 C69 0.5(5) . . . . ?
Cd3 N5 C68 C69 177.3(3) . . . . ?
N5 C68 C69 N6 -0.8(5) . . . . ?
N5 C68 C69 C70 174.5(4) . . . . ?
C67 N6 C69 C68 0.7(4) . . . . ?
C67 N6 C69 C70 -175.1(4) . . . . ?
C68 C69 C70 C75 14.5(11) . . . . ?
N6 C69 C70 C75 -170.9(9) . . . . ?
C68 C69 C70 C71 -175.6(4) . . . . ?
N6 C69 C70 C71 -1.1(7) . . . . ?
C68 C69 C70 C75' -20.5(10) . . . . ?
N6 C69 C70 C75' 154.1(9) . . . . ?
C75 C70 C71 C72 -15.5(10) . . . . ?
C69 C70 C71 C72 174.0(4) . . . . ?
C75' C70 C71 C72 19.5(10) . . . . ?
C70 C71 C72 C73 17.7(10) . . . . ?
C70 C71 C72 C76 -173.5(4) . . . . ?
C70 C71 C72 C73' -17.0(11) . . . . ?
C78 N7 C76 C77 0.8(5) . . . . ?
Cd2 N7 C76 C77 -166.4(3) . . . . ?
C78 N7 C76 C72 179.1(4) . . . . ?
Cd2 N7 C76 C72 11.8(6) . . . . ?
C73 C72 C76 C77 11.4(11) . . . . ?
C71 C72 C76 C77 -156.9(5) . . . . ?
C73' C72 C76 C77 46.4(12) . . . . ?
C73 C72 C76 N7 -166.4(9) . . . . ?
C71 C72 C76 N7 25.2(6) . . . . ?
C73' C72 C76 N7 -131.4(11) . . . . ?
C78 N8 C77 C76 0.0(6) . . . . ?
N7 C76 C77 N8 -0.5(5) . . . . ?
C72 C76 C77 N8 -178.6(4) . . . . ?
C77 N8 C78 N7 0.6(6) . . . . ?
C76 N7 C78 N8 -0.9(5) . . . . ?
Cd2 N7 C78 N8 168.5(3) . . . . ?
C71 C72 C73 C74 -9.5(14) . . . . ?
C76 C72 C73 C74 -178.3(10) . . . . ?
C72 C73 C74 C75 0.4(19) . . . . ?
C71 C70 C75 C74 5.7(14) . . . . ?
C69 C70 C75 C74 176.2(10) . . . . ?
C73 C74 C75 C70 1.6(19) . . . . ?
C71 C72 C73' C74' 12.9(19) . . . . ?
C76 C72 C73' C74' 170.3(13) . . . . ?
C71 C70 C75' C74' -18.0(17) . . . . ?
C69 C70 C75' C74' -174.3(12) . . . . ?
C70 C75' C74' C73' 15(2) . . . . ?
C72 C73' C74' C75' -13(3) . . . . ?
C59 C60 C61 C62 6.3(14) . . . . ?
C64 C60 C61 C62 174.6(9) . . . . ?
C60 C61 C62 C63 -8.6(19) . . . . ?
C61 C62 C63 C58 9.9(19) . . . . ?
C59 C58 C63 C62 -9.4(14) . . . . ?
C57 C58 C63 C62 -178.4(10) . . . . ?
C59 C58 C63' C62' 10(3) . . . . ?
C57 C58 C63' C62' 173.1(16) . . . . ?
C58 C63' C62' C61' -5(4) . . . . ?
C59 C60 C61' C62' -19(3) . . . . ?
C64 C60 C61' C62' -179.4(16) . . . . ?
C63' C62' C61' C60 9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .

_refine_diff_density_max         1.290
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.072










#====END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1538508'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H48 Co4 N4 O17'
_chemical_formula_weight         1404.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.082(3)
_cell_length_b                   16.887(3)
_cell_length_c                   17.338(3)
_cell_angle_alpha                114.224(4)
_cell_angle_beta                 102.313(4)
_cell_angle_gamma                100.882(4)
_cell_volume                     3740.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.2922
_cell_measurement_theta_max      27.7030

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.934
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22686
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             12806
_reflns_number_gt                10608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1662P)²+13.0328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12806
_refine_ls_number_parameters     820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2520
_refine_ls_wR_factor_gt          0.2424
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.85016(5) 0.16171(5) 0.81144(4) 0.0198(2) Uani 1 1 d . . . . .
Co2 Co 1.07819(5) 0.11129(4) 0.88958(4) 0.0186(2) Uani 1 1 d . . . . .
Co3 Co 1.26845(5) 0.25022(5) 0.88213(5) 0.0220(2) Uani 1 1 d . . . . .
Co4 Co 1.03275(5) 0.15519(4) 0.73443(4) 0.0193(2) Uani 1 1 d . . . . .
N1 N 1.1779(3) 0.0528(3) 0.9296(3) 0.0246(10) Uani 1 1 d . . . . .
N2 N 1.2735(4) 0.0070(4) 1.0038(3) 0.0339(12) Uani 1 1 d . . . . .
H2A H 1.3028 -0.0012 1.0469 0.041 Uiso 1 1 calc R U . . .
N3 N 1.5119(4) -0.1444(4) 1.0750(4) 0.0416(13) Uani 1 1 d . . . . .
H3 H 1.4722 -0.1173 1.0940 0.050 Uiso 1 1 calc R U . . .
N4 N 1.6228(3) -0.2107(3) 1.0735(3) 0.0275(10) Uani 1 1 d . . . . .
O1 O 0.9300(7) 0.3232(5) 0.9627(5) 0.095(3) Uani 1 1 d . . . . .
O2 O 0.8148(4) 0.2061(4) 0.9235(3) 0.0563(14) Uani 1 1 d . . . . .
O3 O 0.9805(3) 1.0088(2) 1.6624(2) 0.0232(8) Uani 1 1 d . . . . .
O4 O 1.0044(3) 0.9853(2) 1.7830(2) 0.0243(8) Uani 1 1 d . . . . .
O5 O 0.9041(3) 0.1547(3) 1.6637(3) 0.0292(9) Uani 1 1 d . . . . .
O6 O 0.8231(3) 0.2317(3) 1.7434(3) 0.0285(9) Uani 1 1 d . . . . .
O7 O 0.7601(4) 0.0386(3) 0.7278(3) 0.0504(13) Uani 1 1 d . . . . .
O8 O 0.8082(4) 0.0064(4) 0.8380(4) 0.0586(14) Uani 1 1 d . . . . .
O9 O 0.2571(3) -0.6713(3) -0.0019(2) 0.0296(9) Uani 1 1 d . . . . .
O10 O 0.1403(3) -0.7667(3) 0.0073(2) 0.0305(9) Uani 1 1 d . . . . .
O11 O 0.2887(3) -0.6665(3) 0.8299(3) 0.0356(10) Uani 1 1 d . . . . .
O12 O 0.3254(4) -0.7827(3) 0.7381(3) 0.0471(12) Uani 1 1 d . . . . .
O13 O 0.9884(2) 0.1758(2) 0.8448(2) 0.0189(7) Uani 1 1 d . . . . .
H13A H 1.0191 0.2411 0.8863 0.023 Uiso 1 1 calc R U . . .
O15 O 1.0881(3) 0.3022(3) 0.7862(3) 0.0377(10) Uani 1 1 d . . . . .
H15A H 1.0767 0.3292 0.8347 0.057 Uiso 1 1 d R U . . .
H15B H 1.1480 0.3175 0.7960 0.057 Uiso 1 1 d R U . . .
O16 O 1.1534(2) 0.1462(2) 0.8093(2) 0.0202(7) Uani 1 1 d . . . . .
H16A H 1.1701 0.0934 0.7717 0.024 Uiso 1 1 calc R U . . .
O17 O 0.9843(3) 0.0779(3) 0.9558(3) 0.0341(9) Uani 1 1 d . . . . .
H17A H 1.0155 0.0711 0.9985 0.051 Uiso 1 1 d R U . . .
H17C H 0.9400 0.0284 0.9188 0.051 Uiso 1 1 d R U . . .
C1 C 0.8719(5) 0.2800(5) 0.9817(4) 0.0449(17) Uani 1 1 d . . . . .
C2 C 0.8683(5) 0.3170(4) 1.0754(4) 0.0339(13) Uani 1 1 d . . . . .
C3 C 0.9335(6) 0.4003(4) 1.1415(4) 0.0456(17) Uani 1 1 d . . . . .
H3A H 0.9790 0.4323 1.1273 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9310(5) 0.4358(4) 1.2283(4) 0.0404(15) Uani 1 1 d . . . . .
H4 H 0.9758 0.4912 1.2719 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8631(4) 0.3906(4) 1.2516(3) 0.0237(11) Uani 1 1 d . . . . .
C6 C 0.7987(5) 0.3085(5) 1.1849(4) 0.0468(18) Uani 1 1 d . . . . .
H6 H 0.7531 0.2759 1.1985 0.056 Uiso 1 1 calc R U . . .
C7 C 0.8006(6) 0.2737(5) 1.0977(4) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.7546 0.2194 1.0536 0.065 Uiso 1 1 calc R U . . .
C8 C 0.8632(4) 0.4302(3) 1.3465(3) 0.0218(11) Uani 1 1 d . . . . .
C9 C 0.8854(4) 0.5254(4) 1.3972(4) 0.0232(11) Uani 1 1 d . . . . .
H9 H 0.8960 0.5625 1.3705 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8917(4) 0.5647(3) 1.4877(3) 0.0209(10) Uani 1 1 d . . . . .
C11 C 0.8785(4) 0.5074(4) 1.5263(3) 0.0226(11) Uani 1 1 d . . . . .
H11 H 0.8861 0.5332 1.5870 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8542(4) 0.4124(4) 1.4771(4) 0.0219(11) Uani 1 1 d . . . . .
C13 C 0.8450(4) 0.3745(3) 1.3863(4) 0.0240(11) Uani 1 1 d . . . . .
H13 H 0.8264 0.3114 1.3519 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9133(4) 0.6651(3) 1.5407(3) 0.0194(10) Uani 1 1 d . . . . .
C15 C 0.8823(4) 0.7173(3) 1.5023(3) 0.0212(10) Uani 1 1 d . . . . .
H15D H 0.8470 0.6886 1.4419 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9029(4) 0.8114(3) 1.5523(3) 0.0222(11) Uani 1 1 d . . . . .
H16 H 0.8806 0.8445 1.5253 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9567(4) 0.8557(3) 1.6423(3) 0.0204(10) Uani 1 1 d . . . . .
C18 C 0.9891(4) 0.8043(4) 1.6811(3) 0.0234(11) Uani 1 1 d . . . . .
H18 H 1.0264 0.8336 1.7410 0.028 Uiso 1 1 calc R U . . .
C19 C 0.9668(4) 0.7108(4) 1.6319(3) 0.0234(11) Uani 1 1 d . . . . .
H19 H 0.9875 0.6776 1.6597 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9818(4) 0.9574(3) 1.6988(3) 0.0197(10) Uani 1 1 d . . . . .
C21 C 0.8465(4) 0.3556(3) 1.5240(4) 0.0226(11) Uani 1 1 d . . . . .
C22 C 0.8197(4) 0.3850(4) 1.6014(4) 0.0288(12) Uani 1 1 d . . . . .
H22 H 0.8004 0.4370 1.6199 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8214(4) 0.3380(4) 1.6507(4) 0.0273(12) Uani 1 1 d . . . . .
H23 H 0.8042 0.3593 1.7023 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8488(4) 0.2588(3) 1.6235(3) 0.0215(10) Uani 1 1 d . . . . .
C25 C 0.8718(4) 0.2271(4) 1.5449(4) 0.0275(12) Uani 1 1 d . . . . .
H25 H 0.8890 0.1739 1.5254 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8693(4) 0.2741(4) 1.4957(4) 0.0259(11) Uani 1 1 d . . . . .
H26 H 0.8832 0.2509 1.4425 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8589(4) 0.2131(3) 1.6808(4) 0.0239(11) Uani 1 1 d . . . . .
C28 C 0.7548(5) -0.0140(4) 0.7610(4) 0.0398(15) Uani 1 1 d . . . . .
C29 C 0.6780(5) -0.1053(5) 0.7061(5) 0.0450(18) Uani 1 1 d . . . . .
C30 C 0.5982(5) -0.1222(4) 0.6373(5) 0.0440(17) Uani 1 1 d . . . . .
H30 H 0.5929 -0.0763 0.6218 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5261(5) -0.2055(4) 0.5911(4) 0.0338(13) Uani 1 1 d . . . . .
H31 H 0.4733 -0.2154 0.5452 0.041 Uiso 1 1 calc R U . . .
C32 C 0.5342(4) -0.2741(4) 0.6147(3) 0.0261(12) Uani 1 1 d . . . . .
C33 C 0.6150(4) -0.2565(4) 0.6846(4) 0.0345(14) Uani 1 1 d . . . . .
H33 H 0.6212 -0.3021 0.7004 0.041 Uiso 1 1 calc R U . . .
C34 C 0.6855(5) -0.1723(4) 0.7303(5) 0.0393(15) Uani 1 1 d . . . . .
H34 H 0.7378 -0.1612 0.7772 0.047 Uiso 1 1 calc R U . . .
C35 C 0.4621(4) -0.3667(4) 0.5663(3) 0.0232(11) Uani 1 1 d . . . . .
C36 C 0.4191(4) -0.4088(3) 0.4736(3) 0.0209(10) Uani 1 1 d . . . . .
H36 H 0.4310 -0.3765 0.4425 0.025 Uiso 1 1 calc R U . . .
C37 C 0.3585(4) -0.4986(3) 0.4272(3) 0.0214(11) Uani 1 1 d . . . . .
C38 C 0.3408(4) -0.5450(3) 0.4756(4) 0.0220(11) Uani 1 1 d . . . . .
H38 H 0.3009 -0.6051 0.4450 0.026 Uiso 1 1 calc R U . . .
C39 C 0.3805(4) -0.5048(4) 0.5674(3) 0.0241(11) Uani 1 1 d . . . . .
C40 C 0.4417(4) -0.4147(4) 0.6128(3) 0.0248(11) Uani 1 1 d . . . . .
H40 H 0.4690 -0.3865 0.6747 0.030 Uiso 1 1 calc R U . . .
C41 C 0.3179(4) -0.5454(3) 0.3279(3) 0.0195(10) Uani 1 1 d . . . . .
C42 C 0.3688(4) -0.5250(3) 0.2765(3) 0.0233(11) Uani 1 1 d . . . . .
H42 H 0.4272 -0.4789 0.3048 0.028 Uiso 1 1 calc R U . . .
C43 C 0.3335(4) -0.5723(4) 0.1840(4) 0.0254(11) Uani 1 1 d . . . . .
H43 H 0.3686 -0.5582 0.1507 0.030 Uiso 1 1 calc R U . . .
C44 C 0.2457(4) -0.6411(4) 0.1404(3) 0.0217(11) Uani 1 1 d . . . . .
C45 C 0.1929(4) -0.6599(4) 0.1911(4) 0.0255(11) Uani 1 1 d . . . . .
H45 H 0.1334 -0.7045 0.1628 0.031 Uiso 1 1 calc R U . . .
C46 C 0.2286(4) -0.6126(3) 0.2833(3) 0.0214(10) Uani 1 1 d . . . . .
H46 H 0.1925 -0.6256 0.3164 0.026 Uiso 1 1 calc R U . . .
C47 C 0.2105(4) -0.6973(4) 0.0409(3) 0.0227(11) Uani 1 1 d . . . . .
C48 C 0.3626(4) -0.5570(4) 0.6164(4) 0.0261(11) Uani 1 1 d . . . . .
C49 C 0.3614(4) -0.6474(4) 0.5822(4) 0.0278(12) Uani 1 1 d . . . . .
H49 H 0.3704 -0.6761 0.5272 0.033 Uiso 1 1 calc R U . . .
C50 C 0.3471(4) -0.6954(4) 0.6295(4) 0.0303(12) Uani 1 1 d . . . . .
H50 H 0.3471 -0.7558 0.6061 0.036 Uiso 1 1 calc R U . . .
C51 C 0.3326(4) -0.6537(4) 0.7115(4) 0.0291(12) Uani 1 1 d . . . . .
C52 C 0.3315(4) -0.5633(4) 0.7452(4) 0.0335(13) Uani 1 1 d . . . . .
H52 H 0.3193 -0.5356 0.7989 0.040 Uiso 1 1 calc R U . . .
C53 C 0.3483(4) -0.5148(4) 0.6992(4) 0.0316(13) Uani 1 1 d . . . . .
H53 H 0.3501 -0.4539 0.7234 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3150(4) -0.7054(5) 0.7620(4) 0.0347(14) Uani 1 1 d . . . . .
C55 C 1.2093(4) 0.0522(4) 1.0062(4) 0.0317(13) Uani 1 1 d . . . . .
H55 H 1.1895 0.0794 1.0553 0.038 Uiso 1 1 calc R U . . .
C56 C 1.2248(4) 0.0043(4) 0.8760(4) 0.0259(11) Uani 1 1 d . . . . .
H56 H 1.2160 -0.0070 0.8173 0.031 Uiso 1 1 calc R U . . .
C57 C 1.2850(4) -0.0246(4) 0.9201(4) 0.0248(11) Uani 1 1 d . . . . .
C58 C 1.3503(4) -0.0764(4) 0.8924(4) 0.0275(12) Uani 1 1 d . . . . .
C59 C 1.4066(4) -0.0965(4) 0.9512(4) 0.0290(12) Uani 1 1 d . . . . .
H59 H 1.4040 -0.0748 1.0091 0.035 Uiso 1 1 calc R U . . .
C60 C 1.4674(4) -0.1481(4) 0.9273(4) 0.0308(12) Uani 1 1 d . . . . .
C61 C 1.4726(6) -0.1790(6) 0.8411(5) 0.0493(18) Uani 1 1 d . . . . .
H61 H 1.5116 -0.2147 0.8231 0.059 Uiso 1 1 calc R U . . .
C62 C 1.4191(6) -0.1561(6) 0.7822(5) 0.058(2) Uani 1 1 d . . . . .
H62 H 1.4249 -0.1743 0.7256 0.069 Uiso 1 1 calc R U . . .
C63 C 1.3566(6) -0.1063(6) 0.8067(5) 0.0482(18) Uani 1 1 d . . . . .
H63 H 1.3196 -0.0931 0.7660 0.058 Uiso 1 1 calc R U . . .
C64 C 1.5231(4) -0.1684(4) 0.9926(4) 0.0331(13) Uani 1 1 d . . . . .
C65 C 1.5720(5) -0.1699(5) 1.1201(4) 0.0383(15) Uani 1 1 d . . . . .
H65 H 1.5778 -0.1600 1.1780 0.046 Uiso 1 1 calc R U . . .
C66 C 1.5910(4) -0.2116(4) 0.9920(4) 0.0288(12) Uani 1 1 d . . . . .
H66 H 1.6127 -0.2377 0.9439 0.035 Uiso 1 1 calc R U . . .
O14 O 1.0878(3) 0.1531(3) 0.6323(3) 0.0408(11) Uani 1 1 d . . . . .
H14A H 1.0773 0.0981 0.5941 0.061 Uiso 1 1 d R U . . .
H14C H 1.1476 0.1803 0.6546 0.061 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O7 1.972(5) . ?
Co1 O13 1.980(3) . ?
Co1 O2 2.005(5) . ?
Co1 O6 2.019(4) 1_554 ?
Co2 O4 2.045(4) 1_544 ?
Co2 O10 2.072(4) 1_666 ?
Co2 N1 2.097(5) . ?
Co2 O13 2.105(3) . ?
Co2 O17 2.137(4) . ?
Co2 O16 2.160(3) . ?
Co3 O16 1.946(4) . ?
Co3 O9 1.968(4) 1_666 ?
Co3 O11 1.972(4) 1_665 ?
Co3 N4 2.006(5) 2_857 ?
Co4 O5 2.059(4) 1_554 ?
Co4 O16 2.068(4) . ?
Co4 O13 2.078(3) . ?
Co4 O14 2.101(4) . ?
Co4 O3 2.146(4) 1_544 ?
Co4 O15 2.175(4) . ?
N1 C55 1.316(7) . ?
N1 C56 1.382(7) . ?
N2 C55 1.339(8) . ?
N2 C57 1.388(7) . ?
N2 H2A 0.8600 . ?
N3 C65 1.319(8) . ?
N3 C64 1.374(8) . ?
N3 H3 0.8600 . ?
N4 C65 1.311(8) . ?
N4 C66 1.385(7) . ?
N4 Co3 2.006(5) 2_857 ?
O1 C1 1.220(10) . ?
O2 C1 1.228(9) . ?
O3 C20 1.266(6) . ?
O3 Co4 2.146(4) 1_566 ?
O4 C20 1.277(6) . ?
O4 Co2 2.045(4) 1_566 ?
O5 C27 1.275(7) . ?
O5 Co4 2.059(4) 1_556 ?
O6 C27 1.264(7) . ?
O6 Co1 2.019(4) 1_556 ?
O7 C28 1.241(8) . ?
O8 C28 1.269(9) . ?
O9 C47 1.270(7) . ?
O9 Co3 1.968(4) 1_444 ?
O10 C47 1.242(7) . ?
O10 Co2 2.072(4) 1_444 ?
O11 C54 1.280(8) . ?
O11 Co3 1.972(4) 1_445 ?
O12 C54 1.251(8) . ?
O13 H13A 0.9800 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8499 . ?
O16 H16A 0.9800 . ?
O17 H17A 0.8499 . ?
O17 H17C 0.8500 . ?
C1 C2 1.500(8) . ?
C2 C7 1.359(9) . ?
C2 C3 1.389(9) . ?
C3 C4 1.385(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(8) . ?
C5 C8 1.499(7) . ?
C6 C7 1.388(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.398(8) . ?
C8 C9 1.406(7) . ?
C9 C10 1.403(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(7) . ?
C10 C14 1.487(7) . ?
C11 C12 1.399(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(7) . ?
C12 C21 1.494(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(7) . ?
C14 C19 1.402(7) . ?
C15 C16 1.392(7) . ?
C15 H15D 0.9300 . ?
C16 C17 1.388(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(7) . ?
C17 C20 1.506(7) . ?
C18 C19 1.382(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C26 1.396(7) . ?
C21 C22 1.405(8) . ?
C22 C23 1.383(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(8) . ?
C24 C27 1.489(7) . ?
C25 C26 1.383(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.509(9) . ?
C29 C34 1.373(11) . ?
C29 C30 1.389(11) . ?
C30 C31 1.390(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.394(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.407(8) . ?
C32 C35 1.491(7) . ?
C33 C34 1.389(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.398(8) . ?
C35 C36 1.397(7) . ?
C36 C37 1.395(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.395(7) . ?
C37 C41 1.488(7) . ?
C38 C39 1.381(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.401(8) . ?
C39 C48 1.481(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.396(7) . ?
C41 C46 1.400(7) . ?
C42 C43 1.385(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.394(8) . ?
C44 C47 1.494(7) . ?
C45 C46 1.380(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C48 C49 1.388(8) . ?
C48 C53 1.403(8) . ?
C49 C50 1.389(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.391(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.398(9) . ?
C51 C54 1.496(8) . ?
C52 C53 1.383(9) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.350(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.465(8) . ?
C58 C59 1.378(8) . ?
C58 C63 1.392(9) . ?
C59 C60 1.392(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.391(9) . ?
C60 C64 1.460(9) . ?
C61 C62 1.390(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.397(10) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C66 1.362(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
O14 H14A 0.8501 . ?
O14 H14C 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Co1 O13 118.1(2) . . ?
O7 Co1 O2 107.2(2) . . ?
O13 Co1 O2 108.30(19) . . ?
O7 Co1 O6 101.9(2) . 1_554 ?
O13 Co1 O6 108.76(15) . 1_554 ?
O2 Co1 O6 112.6(2) . 1_554 ?
O4 Co2 O10 171.50(16) 1_544 1_666 ?
O4 Co2 N1 87.92(16) 1_544 . ?
O10 Co2 N1 92.26(17) 1_666 . ?
O4 Co2 O13 93.47(14) 1_544 . ?
O10 Co2 O13 87.20(15) 1_666 . ?
N1 Co2 O13 174.16(16) . . ?
O4 Co2 O17 86.64(16) 1_544 . ?
O10 Co2 O17 84.88(16) 1_666 . ?
N1 Co2 O17 95.24(17) . . ?
O13 Co2 O17 90.50(15) . . ?
O4 Co2 O16 90.21(14) 1_544 . ?
O10 Co2 O16 98.26(15) 1_666 . ?
N1 Co2 O16 93.21(16) . . ?
O13 Co2 O16 81.13(13) . . ?
O17 Co2 O16 170.86(15) . . ?
O16 Co3 O9 110.77(16) . 1_666 ?
O16 Co3 O11 112.54(17) . 1_665 ?
O9 Co3 O11 102.98(18) 1_666 1_665 ?
O16 Co3 N4 110.79(18) . 2_857 ?
O9 Co3 N4 98.65(18) 1_666 2_857 ?
O11 Co3 N4 119.63(19) 1_665 2_857 ?
O5 Co4 O16 173.75(15) 1_554 . ?
O5 Co4 O13 91.69(15) 1_554 . ?
O16 Co4 O13 84.00(13) . . ?
O5 Co4 O14 89.84(18) 1_554 . ?
O16 Co4 O14 95.03(17) . . ?
O13 Co4 O14 172.31(17) . . ?
O5 Co4 O3 87.37(15) 1_554 1_544 ?
O16 Co4 O3 88.86(14) . 1_544 ?
O13 Co4 O3 99.30(14) . 1_544 ?
O14 Co4 O3 88.30(16) . 1_544 ?
O5 Co4 O15 89.85(16) 1_554 . ?
O16 Co4 O15 94.67(16) . . ?
O13 Co4 O15 90.09(16) . . ?
O14 Co4 O15 82.37(18) . . ?
O3 Co4 O15 170.28(16) 1_544 . ?
C55 N1 C56 105.3(5) . . ?
C55 N1 Co2 130.2(4) . . ?
C56 N1 Co2 124.5(3) . . ?
C55 N2 C57 108.7(5) . . ?
C55 N2 H2A 125.6 . . ?
C57 N2 H2A 125.6 . . ?
C65 N3 C64 108.6(5) . . ?
C65 N3 H3 125.7 . . ?
C64 N3 H3 125.7 . . ?
C65 N4 C66 104.9(5) . . ?
C65 N4 Co3 126.3(4) . 2_857 ?
C66 N4 Co3 128.5(4) . 2_857 ?
C1 O2 Co1 111.3(5) . . ?
C20 O3 Co4 124.3(3) . 1_566 ?
C20 O4 Co2 131.5(3) . 1_566 ?
C27 O5 Co4 131.9(4) . 1_556 ?
C27 O6 Co1 112.1(3) . 1_556 ?
C28 O7 Co1 113.2(4) . . ?
C47 O9 Co3 126.3(3) . 1_444 ?
C47 O10 Co2 138.4(4) . 1_444 ?
C54 O11 Co3 108.2(4) . 1_445 ?
Co1 O13 Co4 109.18(15) . . ?
Co1 O13 Co2 137.05(18) . . ?
Co4 O13 Co2 93.61(14) . . ?
Co1 O13 H13A 104.4 . . ?
Co4 O13 H13A 104.4 . . ?
Co2 O13 H13A 104.4 . . ?
Co4 O15 H15A 109.3 . . ?
Co4 O15 H15B 109.4 . . ?
H15A O15 H15B 109.5 . . ?
Co3 O16 Co4 122.29(17) . . ?
Co3 O16 Co2 112.13(16) . . ?
Co4 O16 Co2 92.27(14) . . ?
Co3 O16 H16A 109.6 . . ?
Co4 O16 H16A 109.6 . . ?
Co2 O16 H16A 109.6 . . ?
Co2 O17 H17A 109.4 . . ?
Co2 O17 H17C 109.4 . . ?
H17A O17 H17C 109.5 . . ?
O1 C1 O2 119.8(7) . . ?
O1 C1 C2 120.7(7) . . ?
O2 C1 C2 119.5(6) . . ?
C7 C2 C3 118.3(5) . . ?
C7 C2 C1 122.2(6) . . ?
C3 C2 C1 119.5(6) . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 121.4(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.2(5) . . ?
C6 C5 C8 122.7(5) . . ?
C4 C5 C8 120.1(5) . . ?
C5 C6 C7 121.2(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 121.5(6) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C13 C8 C9 119.4(5) . . ?
C13 C8 C5 121.0(4) . . ?
C9 C8 C5 119.5(5) . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 118.2(5) . . ?
C11 C10 C14 121.3(4) . . ?
C9 C10 C14 120.5(5) . . ?
C10 C11 C12 122.4(5) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 C21 122.1(5) . . ?
C11 C12 C21 119.4(5) . . ?
C12 C13 C8 120.9(5) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C19 117.6(5) . . ?
C15 C14 C10 121.9(4) . . ?
C19 C14 C10 120.5(5) . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15D 119.2 . . ?
C14 C15 H15D 119.2 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 C20 122.0(5) . . ?
C18 C17 C20 119.2(4) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
O3 C20 O4 124.6(4) . . ?
O3 C20 C17 120.2(4) . . ?
O4 C20 C17 115.1(4) . . ?
C26 C21 C22 117.3(5) . . ?
C26 C21 C12 122.1(5) . . ?
C22 C21 C12 120.6(5) . . ?
C23 C22 C21 121.3(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.7(5) . . ?
C25 C24 C27 120.9(5) . . ?
C23 C24 C27 120.2(5) . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 121.6(5) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
O6 C27 O5 122.1(5) . . ?
O6 C27 C24 120.7(5) . . ?
O5 C27 C24 117.3(5) . . ?
O7 C28 O8 123.4(6) . . ?
O7 C28 C29 116.6(6) . . ?
O8 C28 C29 119.9(7) . . ?
C34 C29 C30 119.3(6) . . ?
C34 C29 C28 117.2(6) . . ?
C30 C29 C28 123.3(7) . . ?
C29 C30 C31 122.0(7) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 118.8(6) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 C35 122.3(5) . . ?
C33 C32 C35 118.7(5) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C29 C34 C33 119.9(6) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C40 C35 C36 119.3(5) . . ?
C40 C35 C32 119.9(5) . . ?
C36 C35 C32 120.7(5) . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 118.5(5) . . ?
C36 C37 C41 120.7(5) . . ?
C38 C37 C41 120.7(4) . . ?
C39 C38 C37 122.2(5) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C40 118.5(5) . . ?
C38 C39 C48 120.8(5) . . ?
C40 C39 C48 120.7(5) . . ?
C35 C40 C39 120.8(5) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C46 118.0(4) . . ?
C42 C41 C37 120.9(4) . . ?
C46 C41 C37 121.1(4) . . ?
C43 C42 C41 120.9(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.4(5) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.1(5) . . ?
C45 C44 C47 120.0(5) . . ?
C43 C44 C47 120.7(5) . . ?
C46 C45 C44 120.1(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 121.3(5) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
O10 C47 O9 125.5(5) . . ?
O10 C47 C44 117.6(5) . . ?
O9 C47 C44 116.9(5) . . ?
C49 C48 C53 118.9(5) . . ?
C49 C48 C39 120.9(5) . . ?
C53 C48 C39 120.2(5) . . ?
C50 C49 C48 120.7(5) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 120.3(6) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 119.2(5) . . ?
C50 C51 C54 120.8(6) . . ?
C52 C51 C54 120.0(5) . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C48 120.4(6) . . ?
C52 C53 H53 119.8 . . ?
C48 C53 H53 119.8 . . ?
O12 C54 O11 122.3(5) . . ?
O12 C54 C51 121.0(6) . . ?
O11 C54 C51 116.7(6) . . ?
N1 C55 N2 110.8(5) . . ?
N1 C55 H55 124.6 . . ?
N2 C55 H55 124.6 . . ?
C57 C56 N1 111.2(5) . . ?
C57 C56 H56 124.4 . . ?
N1 C56 H56 124.4 . . ?
C56 C57 N2 104.0(5) . . ?
C56 C57 C58 131.3(5) . . ?
N2 C57 C58 124.7(5) . . ?
C59 C58 C63 118.8(6) . . ?
C59 C58 C57 120.4(5) . . ?
C63 C58 C57 120.9(5) . . ?
C58 C59 C60 122.6(6) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 H59 118.7 . . ?
C59 C60 C61 118.5(6) . . ?
C59 C60 C64 119.4(5) . . ?
C61 C60 C64 122.1(6) . . ?
C62 C61 C60 119.5(6) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C63 121.1(6) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C58 C63 C62 119.4(6) . . ?
C58 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C66 C64 N3 104.5(5) . . ?
C66 C64 C60 133.6(6) . . ?
N3 C64 C60 121.9(5) . . ?
N4 C65 N3 111.9(5) . . ?
N4 C65 H65 124.0 . . ?
N3 C65 H65 124.0 . . ?
C64 C66 N4 109.9(5) . . ?
C64 C66 H66 125.0 . . ?
N4 C66 H66 125.0 . . ?
Co4 O14 H14A 109.3 . . ?
Co4 O14 H14C 109.4 . . ?
H14A O14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 11.8(10) . . . . ?
Co1 O2 C1 C2 -169.3(5) . . . . ?
O1 C1 C2 C7 175.6(9) . . . . ?
O2 C1 C2 C7 -3.3(12) . . . . ?
O1 C1 C2 C3 -1.7(12) . . . . ?
O2 C1 C2 C3 179.4(7) . . . . ?
C7 C2 C3 C4 2.3(12) . . . . ?
C1 C2 C3 C4 179.7(7) . . . . ?
C2 C3 C4 C5 -1.0(12) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
C3 C4 C5 C8 179.2(6) . . . . ?
C4 C5 C6 C7 -1.2(11) . . . . ?
C8 C5 C6 C7 -179.9(7) . . . . ?
C3 C2 C7 C6 -3.2(13) . . . . ?
C1 C2 C7 C6 179.5(8) . . . . ?
C5 C6 C7 C2 2.7(14) . . . . ?
C6 C5 C8 C13 38.7(9) . . . . ?
C4 C5 C8 C13 -140.0(6) . . . . ?
C6 C5 C8 C9 -143.6(6) . . . . ?
C4 C5 C8 C9 37.7(8) . . . . ?
C13 C8 C9 C10 1.6(8) . . . . ?
C5 C8 C9 C10 -176.1(5) . . . . ?
C8 C9 C10 C11 2.0(8) . . . . ?
C8 C9 C10 C14 -178.8(5) . . . . ?
C9 C10 C11 C12 -3.6(8) . . . . ?
C14 C10 C11 C12 177.3(5) . . . . ?
C10 C11 C12 C13 1.3(8) . . . . ?
C10 C11 C12 C21 176.6(5) . . . . ?
C11 C12 C13 C8 2.5(8) . . . . ?
C21 C12 C13 C8 -172.7(5) . . . . ?
C9 C8 C13 C12 -4.0(8) . . . . ?
C5 C8 C13 C12 173.7(5) . . . . ?
C11 C10 C14 C15 -147.9(5) . . . . ?
C9 C10 C14 C15 33.0(8) . . . . ?
C11 C10 C14 C19 32.6(8) . . . . ?
C9 C10 C14 C19 -146.6(5) . . . . ?
C19 C14 C15 C16 -0.3(8) . . . . ?
C10 C14 C15 C16 -179.9(5) . . . . ?
C14 C15 C16 C17 0.9(8) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C15 C16 C17 C20 179.3(5) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C20 C17 C18 C19 179.2(5) . . . . ?
C17 C18 C19 C14 2.1(8) . . . . ?
C15 C14 C19 C18 -1.2(8) . . . . ?
C10 C14 C19 C18 178.4(5) . . . . ?
Co4 O3 C20 O4 8.1(7) 1_566 . . . ?
Co4 O3 C20 C17 -171.1(3) 1_566 . . . ?
Co2 O4 C20 O3 -18.9(8) 1_566 . . . ?
Co2 O4 C20 C17 160.3(3) 1_566 . . . ?
C16 C17 C20 O3 -21.5(7) . . . . ?
C18 C17 C20 O3 157.8(5) . . . . ?
C16 C17 C20 O4 159.2(5) . . . . ?
C18 C17 C20 O4 -21.5(7) . . . . ?
C13 C12 C21 C26 27.4(8) . . . . ?
C11 C12 C21 C26 -147.7(5) . . . . ?
C13 C12 C21 C22 -155.5(5) . . . . ?
C11 C12 C21 C22 29.4(8) . . . . ?
C26 C21 C22 C23 3.8(9) . . . . ?
C12 C21 C22 C23 -173.5(5) . . . . ?
C21 C22 C23 C24 -0.9(9) . . . . ?
C22 C23 C24 C25 -1.6(8) . . . . ?
C22 C23 C24 C27 174.5(5) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C27 C24 C25 C26 -174.9(5) . . . . ?
C24 C25 C26 C21 1.8(9) . . . . ?
C22 C21 C26 C25 -4.3(8) . . . . ?
C12 C21 C26 C25 173.0(5) . . . . ?
Co1 O6 C27 O5 1.7(6) 1_556 . . . ?
Co1 O6 C27 C24 -178.8(4) 1_556 . . . ?
Co4 O5 C27 O6 -67.6(7) 1_556 . . . ?
Co4 O5 C27 C24 112.9(5) 1_556 . . . ?
C25 C24 C27 O6 -167.9(5) . . . . ?
C23 C24 C27 O6 16.0(8) . . . . ?
C25 C24 C27 O5 11.6(8) . . . . ?
C23 C24 C27 O5 -164.4(5) . . . . ?
Co1 O7 C28 O8 -6.3(9) . . . . ?
Co1 O7 C28 C29 171.9(4) . . . . ?
O7 C28 C29 C34 164.1(6) . . . . ?
O8 C28 C29 C34 -17.6(10) . . . . ?
O7 C28 C29 C30 -20.3(10) . . . . ?
O8 C28 C29 C30 157.9(7) . . . . ?
C34 C29 C30 C31 -1.0(10) . . . . ?
C28 C29 C30 C31 -176.5(6) . . . . ?
C29 C30 C31 C32 0.1(10) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C30 C31 C32 C35 -177.5(5) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C35 C32 C33 C34 178.3(6) . . . . ?
C30 C29 C34 C33 1.6(10) . . . . ?
C28 C29 C34 C33 177.4(6) . . . . ?
C32 C33 C34 C29 -1.4(10) . . . . ?
C31 C32 C35 C40 -146.4(5) . . . . ?
C33 C32 C35 C40 35.9(8) . . . . ?
C31 C32 C35 C36 37.9(8) . . . . ?
C33 C32 C35 C36 -139.8(6) . . . . ?
C40 C35 C36 C37 -1.8(8) . . . . ?
C32 C35 C36 C37 173.9(5) . . . . ?
C35 C36 C37 C38 0.9(8) . . . . ?
C35 C36 C37 C41 -175.9(5) . . . . ?
C36 C37 C38 C39 0.6(8) . . . . ?
C41 C37 C38 C39 177.3(5) . . . . ?
C37 C38 C39 C40 -0.9(8) . . . . ?
C37 C38 C39 C48 -178.1(5) . . . . ?
C36 C35 C40 C39 1.4(8) . . . . ?
C32 C35 C40 C39 -174.4(5) . . . . ?
C38 C39 C40 C35 -0.1(8) . . . . ?
C48 C39 C40 C35 177.1(5) . . . . ?
C36 C37 C41 C42 31.8(8) . . . . ?
C38 C37 C41 C42 -144.9(5) . . . . ?
C36 C37 C41 C46 -149.7(5) . . . . ?
C38 C37 C41 C46 33.6(7) . . . . ?
C46 C41 C42 C43 -2.5(8) . . . . ?
C37 C41 C42 C43 176.1(5) . . . . ?
C41 C42 C43 C44 0.6(8) . . . . ?
C42 C43 C44 C45 1.5(8) . . . . ?
C42 C43 C44 C47 -175.3(5) . . . . ?
C43 C44 C45 C46 -1.7(8) . . . . ?
C47 C44 C45 C46 175.1(5) . . . . ?
C44 C45 C46 C41 -0.2(8) . . . . ?
C42 C41 C46 C45 2.3(8) . . . . ?
C37 C41 C46 C45 -176.3(5) . . . . ?
Co2 O10 C47 O9 19.1(9) 1_444 . . . ?
Co2 O10 C47 C44 -158.8(4) 1_444 . . . ?
Co3 O9 C47 O10 -26.3(8) 1_444 . . . ?
Co3 O9 C47 C44 151.6(4) 1_444 . . . ?
C45 C44 C47 O10 -8.5(8) . . . . ?
C43 C44 C47 O10 168.3(5) . . . . ?
C45 C44 C47 O9 173.4(5) . . . . ?
C43 C44 C47 O9 -9.8(8) . . . . ?
C38 C39 C48 C49 40.5(8) . . . . ?
C40 C39 C48 C49 -136.6(6) . . . . ?
C38 C39 C48 C53 -140.8(6) . . . . ?
C40 C39 C48 C53 42.1(8) . . . . ?
C53 C48 C49 C50 -0.5(8) . . . . ?
C39 C48 C49 C50 178.3(5) . . . . ?
C48 C49 C50 C51 0.6(8) . . . . ?
C49 C50 C51 C52 0.9(8) . . . . ?
C49 C50 C51 C54 178.7(5) . . . . ?
C50 C51 C52 C53 -2.6(9) . . . . ?
C54 C51 C52 C53 179.6(5) . . . . ?
C51 C52 C53 C48 2.8(9) . . . . ?
C49 C48 C53 C52 -1.2(9) . . . . ?
C39 C48 C53 C52 180.0(5) . . . . ?
Co3 O11 C54 O12 -0.8(7) 1_445 . . . ?
Co3 O11 C54 C51 179.0(4) 1_445 . . . ?
C50 C51 C54 O12 9.7(9) . . . . ?
C52 C51 C54 O12 -172.5(6) . . . . ?
C50 C51 C54 O11 -170.1(5) . . . . ?
C52 C51 C54 O11 7.7(8) . . . . ?
C56 N1 C55 N2 0.6(7) . . . . ?
Co2 N1 C55 N2 -179.8(4) . . . . ?
C57 N2 C55 N1 -0.2(7) . . . . ?
C55 N1 C56 C57 -0.8(6) . . . . ?
Co2 N1 C56 C57 179.6(4) . . . . ?
N1 C56 C57 N2 0.6(6) . . . . ?
N1 C56 C57 C58 -179.0(5) . . . . ?
C55 N2 C57 C56 -0.2(7) . . . . ?
C55 N2 C57 C58 179.4(5) . . . . ?
C56 C57 C58 C59 178.8(6) . . . . ?
N2 C57 C58 C59 -0.7(9) . . . . ?
C56 C57 C58 C63 -1.2(10) . . . . ?
N2 C57 C58 C63 179.3(6) . . . . ?
C63 C58 C59 C60 -2.2(9) . . . . ?
C57 C58 C59 C60 177.8(5) . . . . ?
C58 C59 C60 C61 1.2(9) . . . . ?
C58 C59 C60 C64 -178.5(5) . . . . ?
C59 C60 C61 C62 1.4(11) . . . . ?
C64 C60 C61 C62 -178.9(7) . . . . ?
C60 C61 C62 C63 -3.1(14) . . . . ?
C59 C58 C63 C62 0.5(11) . . . . ?
C57 C58 C63 C62 -179.5(7) . . . . ?
C61 C62 C63 C58 2.1(14) . . . . ?
C65 N3 C64 C66 1.8(7) . . . . ?
C65 N3 C64 C60 -179.0(6) . . . . ?
C59 C60 C64 C66 -175.9(6) . . . . ?
C61 C60 C64 C66 4.5(11) . . . . ?
C59 C60 C64 N3 5.3(9) . . . . ?
C61 C60 C64 N3 -174.4(7) . . . . ?
C66 N4 C65 N3 -0.6(8) . . . . ?
Co3 N4 C65 N3 173.7(5) 2_857 . . . ?
C64 N3 C65 N4 -0.8(8) . . . . ?
N3 C64 C66 N4 -2.2(7) . . . . ?
C60 C64 C66 N4 178.8(6) . . . . ?
C65 N4 C66 C64 1.8(7) . . . . ?
Co3 N4 C66 C64 -172.3(4) 2_857 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C65 H65 O12 0.93 2.44 3.088(8) 126.7 2_747
C65 H65 O12 0.93 2.44 3.088(8) 126.7 2_747
C65 H65 O12 0.93 2.44 3.088(8) 126.7 2_747

_refine_diff_density_max         2.239
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.161


